2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide

C20H32FN3O4S — CID 143964784

IUPAC2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
SMILESCC(C)(SN1CCC(F)C1)C(=O)Nc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H32FN3O4S/c1-19(2,13-27-17-7-5-6-10-26-17)15-11-16(28-23-15)22-18(25)20(3,4)29-24-9-8-14(21)12-24/h11,14,17H,5-10,12-13H2,1-4H3,(H,22,25)
InChIKeyVPTHBCWIOXMJSI-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.90
Rot. Bonds8

About 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide

2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide (PubChem CID 143964784) has the molecular formula C20H32FN3O4S and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
PubChem CID143964784
Molecular FormulaC20H32FN3O4S
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC Name2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
SMILESCC(C)(SN1CCC(F)C1)C(=O)Nc1cc(C(C)(C)COC2CCCCO2)no1
InChIInChI=1S/C20H32FN3O4S/c1-19(2,13-27-17-7-5-6-10-26-17)15-11-16(28-23-15)22-18(25)20(3,4)29-24-9-8-14(21)12-24/h11,14,17H,5-10,12-13H2,1-4H3,(H,22,25)
InChIKeyVPTHBCWIOXMJSI-UHFFFAOYSA-N
XLogP3.90
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide (CID 143964784) is 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide is CC(C)(SN1CCC(F)C1)C(=O)Nc1cc(C(C)(C)COC2CCCCO2)no1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide?
The InChIKey is VPTHBCWIOXMJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O4S/c1-19(2,13-27-17-7-5-6-10-26-17)15-11-16(28-23-15)22-18(25)20(3,4)29-24-9-8-14(21)12-24/h11,14,17H,5-10,12-13H2,1-4H3,(H,22,25).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide?
2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide has a molecular weight of 429.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide is sourced from PubChem (CID 143964784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).